2-{[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]methyl}-3-phenylcyclopent-2-en-1-one

• ChemBase编号: 429341
• 分子式: C18H18N2O3
• 平均质量: 310.34712
• 单一同位素质量: 310.13174245
• SMILES: n1c(noc1CC1=C(CCC1=O)c1ccccc1)C1COCC1
• Canonical SMILES: O=C1CCC(=C1Cc1onc(n1)C1CCOC1)c1ccccc1
• InChI: InChI=1S/C18H18N2O3/c21-16-7-6-14(12-4-2-1-3-5-12)15(16)10-17-19-18(20-23-17)13-8-9-22-11-13/h1-5,13H,6-11H2
• InChIKey: QZYNMOXWGKSHAR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]methyl}-3-phenylcyclopent-2-en-1-one
• IUPAC传统名: 2-{[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]methyl}-3-phenylcyclopent-2-en-1-one
• 别名: 3-phenyl-2-{[3-(tetrahydrofuran-3-yl)-1,2,4-oxadiazol-5-yl]methyl}cyclopent-2-en-1-one

理论计算性质

JChem

• Acid pKa: 19.719288
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.004837
• LogD (pH = 7.4): 3.004837
• Log P: 3.004837
• 摩尔折射率: 86.8314 cm^3
• 极化性: 32.514442 Å^3
• 极化表面积: 65.22 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.95
• LOG S: -3.13
• 极化表面积: 65.22 Å^2
• 可自由旋转的化学键: 4